1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid

C20H23ClN2O2 — CID 53340317

IUPAC1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(C(C)Nc2cccc(CN3CC(C(=O)O)C3)c2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-13-8-16(6-7-19(13)21)14(2)22-18-5-3-4-15(9-18)10-23-11-17(12-23)20(24)25/h3-9,14,17,22H,10-12H2,1-2H3,(H,24,25)
InChIKeyNHEYCGCCKUOVNF-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.34
Rot. Bonds6

About 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53340317) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53340317
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(C(C)Nc2cccc(CN3CC(C(=O)O)C3)c2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-13-8-16(6-7-19(13)21)14(2)22-18-5-3-4-15(9-18)10-23-11-17(12-23)20(24)25/h3-9,14,17,22H,10-12H2,1-2H3,(H,24,25)
InChIKeyNHEYCGCCKUOVNF-UHFFFAOYSA-N
XLogP4.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374519
methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate
CID 141300816
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 67329621
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
1-[[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 174237502
3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol
CID 124627981

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid (CID 53340317) is 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(C(C)Nc2cccc(CN3CC(C(=O)O)C3)c2)ccc1Cl.
What is the InChIKey of 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NHEYCGCCKUOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-13-8-16(6-7-19(13)21)14(2)22-18-5-3-4-15(9-18)10-23-11-17(12-23)20(24)25/h3-9,14,17,22H,10-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 358.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53340317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).